                      :-) GROMACS - gmx mdrun, 2019.6 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2018, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2019.6
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /mnt/5fb8-rs4/312k
Process ID:   46252
Command line:
  gmx mdrun -deffnm npt -v

GROMACS version:    2019.6
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        OpenCL
SIMD instructions:  SSE2
FFT library:        fftw-3.3.5-sse2-avx
RDTSCP usage:       disabled
TNG support:        enabled
Hwloc support:      hwloc-2.2.0
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 8.4.1
C compiler flags:    -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection  -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
C++ compiler:       /usr/bin/c++ GNU 8.4.1
C++ compiler flags:  -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -std=c++11   -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
OpenCL include dir: /usr/include
OpenCL library:     /usr/lib64/libOpenCL.so
OpenCL version:     2.2

NOTE: Detection of GPUs failed. The API reported:
      No valid OpenCL driver found
      GROMACS cannot run tasks on a GPU.

Running on 1 node with total 114 cores, 228 logical cores, 0 compatible GPUs
Hardware detected:
  CPU info:
    Vendor: AMD
    Brand:  AMD EPYC 7J13 64-Core Processor                
    Family: 25   Model: 1   Stepping: 1
    Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 tdt x2apic
  Hardware topology: Full, with devices
    Sockets, cores, and logical processors:
      Socket  0: [   0   1] [   2   3] [   4   5] [   6   7] [   8   9] [  10  11] [  12  13] [  14  15] [  16  17] [  18  19] [  20  21] [  22  23] [  24  25] [  26  27] [  28  29] [  30  31] [  32  33] [  34  35] [  36  37] [  38  39] [  40  41] [  42  43] [  44  45] [  46  47] [  48  49] [  50  51] [  52  53] [  54  55] [  56  57] [  58  59] [  60  61] [  62  63] [  64  65] [  66  67] [  68  69] [  70  71] [  72  73] [  74  75] [  76  77] [  78  79] [  80  81] [  82  83] [  84  85] [  86  87] [  88  89] [  90  91] [  92  93] [  94  95] [  96  97] [  98  99] [ 100 101] [ 102 103] [ 104 105] [ 106 107] [ 108 109] [ 110 111] [ 112 113]
      Socket  1: [ 114 115] [ 116 117] [ 118 119] [ 120 121] [ 122 123] [ 124 125] [ 126 127] [ 128 129] [ 130 131] [ 132 133] [ 134 135] [ 136 137] [ 138 139] [ 140 141] [ 142 143] [ 144 145] [ 146 147] [ 148 149] [ 150 151] [ 152 153] [ 154 155] [ 156 157] [ 158 159] [ 160 161] [ 162 163] [ 164 165] [ 166 167] [ 168 169] [ 170 171] [ 172 173] [ 174 175] [ 176 177] [ 178 179] [ 180 181] [ 182 183] [ 184 185] [ 186 187] [ 188 189] [ 190 191] [ 192 193] [ 194 195] [ 196 197] [ 198 199] [ 200 201] [ 202 203] [ 204 205] [ 206 207] [ 208 209] [ 210 211] [ 212 213] [ 214 215] [ 216 217] [ 218 219] [ 220 221] [ 222 223] [ 224 225] [ 226 227]
    Numa nodes:
      Node  0 (929480806400 bytes mem):   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99 100 101 102 103 104 105 106 107 108 109 110 111 112 113
      Node  1 (930028122112 bytes mem): 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227
      Latency:
               0     1
         0  1.00  3.20
         1  3.20  1.00
    Caches:
      L1: 65536 bytes, linesize 64 bytes, assoc. 2, shared 2 ways
      L2: 524288 bytes, linesize 64 bytes, assoc. 16, shared 2 ways
      L3: 16777216 bytes, linesize 64 bytes, assoc. 16, shared 8 ways
    PCI devices:
      0000:00:01.1  Id: 8086:7010  Class: 0x0101  Numa: -1
      0000:00:02.0  Id: 1234:1111  Class: 0x0300  Numa: -1
      0000:00:03.0  Id: 1af4:1000  Class: 0x0200  Numa: -1
      0000:01:00.0  Id: 1af4:1004  Class: 0x0100  Numa: -1

Highest SIMD level requested by all nodes in run: AVX2_256
SIMD instructions selected at compile time:       SSE2
This program was compiled for different hardware than you are running on,
which could influence performance.

The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.3685922
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = -991795287
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 500
   nstvout                        = 500
   nstfout                        = 0
   nstlog                         = 500
   nstcalcenergy                  = 100
   nstenergy                      = 500
   nstxout-compressed             = 0
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   ns-type                        = Grid
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 80
   fourier-ny                     = 80
   fourier-nz                     = 80
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = COM
   posres-com (3):
      posres-com[0]= 4.99772e-01
      posres-com[1]= 5.00243e-01
      posres-com[2]= 4.99798e-01
   posres-comB (3):
      posres-comB[0]= 4.99772e-01
      posres-comB[1]= 5.00243e-01
      posres-comB[2]= 4.99798e-01
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:     20482.8      232725
   ref-t:         312         312
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0

Changing nstlist from 10 to 50, rlist from 1 to 1.113


Initializing Domain Decomposition on 228 ranks
Dynamic load balancing: locked
Using update groups, nr 42918, average size 2.9 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.415 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.449 nm, LJ-14, atoms 3625 4774
  multi-body bonded interactions: 0.500 nm, CMAP Dih., atoms 5430 5439
Minimum cell size due to bonded interactions: 0.550 nm
Guess for relative PME load: 0.13
Will use 196 particle-particle and 32 PME only ranks
This is a guess, check the performance at the end of the log file
Using 32 separate PME ranks, as guessed by mdrun
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 196 cells with a minimum initial size of 0.688 nm
The maximum allowed number of cells is: X 14 Y 14 Z 12
Domain decomposition grid 4 x 7 x 7, separate PME ranks 32
PME domain decomposition: 4 x 8 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 1 Y 1 Z 2
The initial domain decomposition cell size is: X 2.48 nm Y 1.42 nm Z 1.23 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.391 nm
(the following are initial values, they could change due to box deformation)
            two-body bonded interactions  (-rdd)   1.391 nm
          multi-body bonded interactions  (-rdd)   1.226 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 2 Y 2 Z 2
The minimum size for domain decomposition cells is 0.863 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.35 Y 0.61 Z 0.70
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.391 nm
            two-body bonded interactions  (-rdd)   1.391 nm
          multi-body bonded interactions  (-rdd)   0.863 nm

Using 228 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073

Long Range LJ corr.: <C6> 3.2056e-04
Generated table with 1056 data points for Ewald.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ12.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using SIMD 4x4 nonbonded short-range kernels

Using a dual 4x4 pair-list setup updated with dynamic pruning:
  outer list: updated every 50 steps, buffer 0.113 nm, rlist 1.113 nm
  inner list: updated every 12 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 50 steps, buffer 0.243 nm, rlist 1.243 nm
  inner list: updated every 12 steps, buffer 0.047 nm, rlist 1.047 nm

Using Lorentz-Berthelot Lennard-Jones combination rule


Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 4048

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 124540 Atoms
Atom distribution over 196 domains: av 635 stddev 33 min 571 max 730

Started mdrun on rank 0 Wed Sep 13 09:45:58 2023

           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49163e+03    1.88548e+04    1.25495e+04    1.13288e+03   -2.77753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95199e+03    1.21688e+05    2.62310e+05   -1.64488e+04   -2.04393e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.17624e+04    5.11783e-01   -1.62241e+06    3.28954e+05   -1.29346e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29338e+06    3.12503e+02   -2.16250e+02    3.35226e+02    4.19253e-06


DD  step 49 load imb.: force 16.4%  pme mesh/force 1.323
step  200: timed with pme grid 80 80 80, coulomb cutoff 1.000: 369.7 M-cycles
step  300: timed with pme grid 64 64 64, coulomb cutoff 1.185: 339.2 M-cycles
step  400: timed with pme grid 56 56 56, coulomb cutoff 1.355: 523.2 M-cycles
step  500: timed with pme grid 60 60 60, coulomb cutoff 1.264: 491.5 M-cycles

DD  step 499 load imb.: force 22.3%  pme mesh/force 0.713
           Step           Time
            500        1.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71176e+03    1.87461e+04    1.24069e+04    1.07074e+03   -2.93658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.72375e+03    1.21935e+05    2.59825e+05   -1.63602e+04   -2.03623e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    6.42654e+03    1.93752e+03   -1.62075e+06    3.28240e+05   -1.29250e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29321e+06    3.11825e+02   -2.13931e+02   -2.94266e+01    4.16888e-06

step  600: timed with pme grid 64 64 64, coulomb cutoff 1.185: 353.9 M-cycles
step  700: timed with pme grid 72 72 72, coulomb cutoff 1.054: 251.7 M-cycles
              optimal pme grid 72 72 72, coulomb cutoff 1.054

DD  step 999 load imb.: force 16.6%  pme mesh/force 0.859
           Step           Time
           1000        2.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73387e+03    1.86026e+04    1.24491e+04    1.10931e+03   -2.82371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.85108e+03    1.21485e+05    2.59754e+05   -1.63543e+04   -2.03965e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.63837e+03    2.03940e+03   -1.62117e+06    3.29578e+05   -1.29159e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29322e+06    3.13095e+02   -2.13777e+02   -1.89107e+02    4.25345e-06


DD  step 1499 load imb.: force 17.5%  pme mesh/force 0.963
           Step           Time
           1500        3.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60322e+03    1.86377e+04    1.24121e+04    1.00637e+03   -2.78052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.80491e+03    1.21891e+05    2.55849e+05   -1.64045e+04   -2.03413e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.83443e+03    2.01399e+03   -1.61926e+06    3.28679e+05   -1.29058e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29319e+06    3.12241e+02   -2.15088e+02   -1.77689e+02    4.27564e-06


DD  step 1999 load imb.: force 16.0%  pme mesh/force 0.838
           Step           Time
           2000        4.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62004e+03    1.86064e+04    1.25355e+04    1.12431e+03   -2.90528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.78967e+03    1.21390e+05    2.59322e+05   -1.64165e+04   -2.03865e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.61022e+03    1.97515e+03   -1.62100e+06    3.27627e+05   -1.29337e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29310e+06    3.11242e+02   -2.15403e+02   -3.43593e+01    4.10323e-06


DD  step 2499 load imb.: force 17.3%  pme mesh/force 0.849
           Step           Time
           2500        5.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67266e+03    1.89735e+04    1.24613e+04    1.18465e+03   -2.79054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.81807e+03    1.21560e+05    2.60812e+05   -1.63622e+04   -2.03885e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.69694e+03    2.02085e+03   -1.61881e+06    3.28774e+05   -1.29003e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29307e+06    3.12331e+02   -2.13984e+02   -6.06907e+01    4.21631e-06


DD  step 2999 load imb.: force 19.1%  pme mesh/force 0.963
           Step           Time
           3000        6.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54084e+03    1.85475e+04    1.25165e+04    1.10997e+03   -2.76747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.79667e+03    1.21606e+05    2.57866e+05   -1.63739e+04   -2.03521e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.58178e+03    2.11102e+03   -1.61868e+06    3.28233e+05   -1.29044e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29300e+06    3.11818e+02   -2.14289e+02   -2.42024e+00    4.24790e-06


DD  step 3499 load imb.: force 17.2%  pme mesh/force 0.833
           Step           Time
           3500        7.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71972e+03    1.84017e+04    1.25131e+04    1.10615e+03   -2.77662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.77292e+03    1.21892e+05    2.60399e+05   -1.63640e+04   -2.04007e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.65573e+03    2.05164e+03   -1.62070e+06    3.26989e+05   -1.29371e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29294e+06    3.10636e+02   -2.14029e+02   -4.20749e+01    4.20156e-06


DD  step 3999 load imb.: force 17.3%  pme mesh/force 0.839
           Step           Time
           4000        8.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60635e+03    1.87952e+04    1.27888e+04    1.18045e+03   -2.86747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.73806e+03    1.21593e+05    2.61642e+05   -1.63472e+04   -2.04011e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.64592e+03    2.11788e+03   -1.61922e+06    3.29716e+05   -1.28950e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29289e+06    3.13227e+02   -2.13590e+02    1.28821e+02    4.30755e-06


DD  step 4499 load imb.: force 29.1%  pme mesh/force 0.859
           Step           Time
           4500        9.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59004e+03    1.84712e+04    1.24937e+04    1.09295e+03   -2.80090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.91060e+03    1.21628e+05    2.60114e+05   -1.63838e+04   -2.03878e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.60175e+03    2.08793e+03   -1.61997e+06    3.28308e+05   -1.29166e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29285e+06    3.11889e+02   -2.14546e+02   -1.86820e+01    4.09312e-06


DD  step 4999 load imb.: force 16.5%  pme mesh/force 0.846

step 5000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 12.9 %.
           Step           Time
           5000       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46319e+03    1.85725e+04    1.24485e+04    1.14755e+03   -2.91423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.82314e+03    1.21572e+05    2.61310e+05   -1.64109e+04   -2.03986e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.47848e+03    2.16210e+03   -1.62020e+06    3.27349e+05   -1.29285e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29276e+06    3.10978e+02   -2.15257e+02   -2.66217e+01    4.19608e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 5499  vol min/aver 0.630! load imb.: force 10.2%  pme mesh/force 0.818
           Step           Time
           5500       11.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37797e+03    1.85475e+04    1.23448e+04    1.09033e+03   -2.75284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.82634e+03    1.21513e+05    2.58318e+05   -1.63871e+04   -2.03875e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.68025e+03    2.04293e+03   -1.62215e+06    3.28637e+05   -1.29352e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29272e+06    3.12201e+02   -2.14635e+02    1.39139e+01    4.13976e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 5999  vol min/aver 0.594! load imb.: force  8.0%  pme mesh/force 0.828
           Step           Time
           6000       12.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50731e+03    1.88426e+04    1.24161e+04    1.13010e+03   -2.90049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.77619e+03    1.21830e+05    2.59154e+05   -1.64033e+04   -2.03780e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.74419e+03    2.13894e+03   -1.61957e+06    3.30467e+05   -1.28910e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29270e+06    3.13940e+02   -2.15057e+02   -1.31847e+02    4.09586e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 6499  vol min/aver 0.599! load imb.: force  8.7%  pme mesh/force 0.791
           Step           Time
           6500       13.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75847e+03    1.83978e+04    1.22464e+04    1.09570e+03   -2.79601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.91818e+03    1.21385e+05    2.57057e+05   -1.64005e+04   -2.03541e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.80306e+03    2.16017e+03   -1.61978e+06    3.28646e+05   -1.29114e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29263e+06    3.12210e+02   -2.14984e+02   -1.06722e+02    4.04252e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 6999  vol min/aver 0.592! load imb.: force 26.5%  pme mesh/force 0.975
           Step           Time
           7000       14.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45679e+03    1.82914e+04    1.23330e+04    1.11493e+03   -2.83897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.81565e+03    1.21947e+05    2.59910e+05   -1.63804e+04   -2.03883e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.75051e+03    2.20453e+03   -1.62022e+06    3.27423e+05   -1.29280e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29254e+06    3.11048e+02   -2.14459e+02   -1.27927e+02    4.18071e-06


DD  load balancing is limited by minimum cell size in dimension Y Z
DD  step 7499  vol min/aver 0.579! load imb.: force 10.0%  pme mesh/force 0.872
           Step           Time
           7500       15.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37880e+03    1.83614e+04    1.25596e+04    1.08693e+03   -2.84649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.84102e+03    1.22093e+05    2.59621e+05   -1.64136e+04   -2.04095e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.62303e+03    2.14025e+03   -1.62250e+06    3.27795e+05   -1.29470e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29249e+06    3.11402e+02   -2.15328e+02    2.64505e+01    4.06737e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 7999  vol min/aver 0.600! load imb.: force  8.3%  pme mesh/force 0.804
           Step           Time
           8000       16.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42357e+03    1.89311e+04    1.26671e+04    1.03408e+03   -2.81540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97655e+03    1.21213e+05    2.59144e+05   -1.63741e+04   -2.03535e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.71175e+03    2.12165e+03   -1.61732e+06    3.28711e+05   -1.28861e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29243e+06    3.12272e+02   -2.14294e+02    4.51985e+01    4.26309e-06


DD  step 8499  vol min/aver 0.582  load imb.: force  9.6%  pme mesh/force 0.855
           Step           Time
           8500       17.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51436e+03    1.83972e+04    1.25623e+04    1.20265e+03   -2.75317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.77158e+03    1.21209e+05    2.61073e+05   -1.63774e+04   -2.03860e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.71513e+03    2.13274e+03   -1.61915e+06    3.28118e+05   -1.29103e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29242e+06    3.11709e+02   -2.14380e+02    6.51700e+01    4.21625e-06


DD  load balancing is limited by minimum cell size in dimension Y Z
DD  step 8999  vol min/aver 0.572! load imb.: force  8.2%  pme mesh/force 0.786
           Step           Time
           9000       18.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47922e+03    1.84186e+04    1.25760e+04    1.12595e+03   -2.84789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.88779e+03    1.21809e+05    2.60990e+05   -1.63718e+04   -2.04048e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.75418e+03    2.18229e+03   -1.62048e+06    3.27496e+05   -1.29298e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29232e+06    3.11117e+02   -2.14233e+02    4.42747e+00    4.15547e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 9499  vol min/aver 0.603! load imb.: force 34.4%  pme mesh/force 0.841
           Step           Time
           9500       19.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46278e+03    1.90682e+04    1.26161e+04    1.11863e+03   -2.83182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.84894e+03    1.21387e+05    2.61410e+05   -1.63616e+04   -2.03899e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.67227e+03    2.19134e+03   -1.61841e+06    3.30722e+05   -1.28769e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29231e+06    3.14182e+02   -2.13967e+02    2.48616e+01    4.31089e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 9999  vol min/aver 0.627! load imb.: force  7.8%  pme mesh/force 0.794
           Step           Time
          10000       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56752e+03    1.90069e+04    1.24353e+04    1.03447e+03   -2.86591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.74003e+03    1.21301e+05    2.58700e+05   -1.63782e+04   -2.03775e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.73044e+03    2.08576e+03   -1.62040e+06    3.25826e+05   -1.29457e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29220e+06    3.09531e+02   -2.14400e+02   -2.42225e+01    4.25987e-06


DD  step 10499  vol min/aver 0.593  load imb.: force  8.3%  pme mesh/force 0.791
           Step           Time
          10500       21.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43580e+03    1.86362e+04    1.24221e+04    1.07620e+03   -2.89472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.72965e+03    1.21791e+05    2.61515e+05   -1.63735e+04   -2.04109e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.65045e+03    2.23477e+03   -1.62086e+06    3.27593e+05   -1.29327e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29214e+06    3.11210e+02   -2.14278e+02   -9.80003e+01    4.11745e-06


DD  step 10999  vol min/aver 0.580  load imb.: force  9.3%  pme mesh/force 0.798
           Step           Time
          11000       22.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76128e+03    1.86700e+04    1.24002e+04    1.12969e+03   -2.89661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67412e+03    1.21367e+05    2.61380e+05   -1.63888e+04   -2.03930e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.55155e+03    2.17293e+03   -1.61948e+06    3.26957e+05   -1.29252e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29206e+06    3.10605e+02   -2.14679e+02    5.15895e+00    4.15943e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 11499  vol min/aver 0.567! load imb.: force  8.7%  pme mesh/force 0.774
           Step           Time
          11500       23.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60043e+03    1.87314e+04    1.24653e+04    1.08189e+03   -2.81423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.85742e+03    1.21692e+05    2.61038e+05   -1.64194e+04   -2.04118e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.54810e+03    2.23389e+03   -1.62116e+06    3.28411e+05   -1.29275e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29205e+06    3.11987e+02   -2.15480e+02    2.21832e+01    4.12243e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 11999  vol min/aver 0.545! load imb.: force 11.3%  pme mesh/force 0.785
           Step           Time
          12000       24.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36958e+03    1.87574e+04    1.25895e+04    1.18707e+03   -2.80296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.85513e+03    1.21584e+05    2.61946e+05   -1.64050e+04   -2.04135e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.83120e+03    2.16285e+03   -1.62027e+06    3.28096e+05   -1.29218e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29199e+06    3.11687e+02   -2.15102e+02    8.09535e+01    4.41464e-06


DD  step 12499  vol min/aver 0.596  load imb.: force  9.9%  pme mesh/force 0.857
           Step           Time
          12500       25.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49535e+03    1.81563e+04    1.26026e+04    1.09961e+03   -2.82477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.84769e+03    1.21796e+05    2.59678e+05   -1.63883e+04   -2.04108e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.63005e+03    2.18414e+03   -1.62280e+06    3.27048e+05   -1.29575e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29194e+06    3.10692e+02   -2.14665e+02   -4.20641e+01    4.40946e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 12999  vol min/aver 0.582! load imb.: force  7.3%  pme mesh/force 0.796
           Step           Time
          13000       26.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48764e+03    1.81511e+04    1.27610e+04    1.11903e+03   -2.87821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.72678e+03    1.21790e+05    2.61377e+05   -1.63944e+04   -2.04172e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.81105e+03    2.22869e+03   -1.62154e+06    3.27089e+05   -1.29445e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29191e+06    3.10731e+02   -2.14825e+02   -2.55569e+01    4.02212e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 13499  vol min/aver 0.589! load imb.: force  7.8%  pme mesh/force 0.796
           Step           Time
          13500       27.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58861e+03    1.85169e+04    1.24552e+04    1.13889e+03   -2.84905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.74662e+03    1.21597e+05    2.61122e+05   -1.64173e+04   -2.04187e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.58769e+03    2.20226e+03   -1.62218e+06    3.28219e+05   -1.29396e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29185e+06    3.11804e+02   -2.15424e+02   -5.40495e+00    4.21883e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 13999  vol min/aver 0.609! load imb.: force  7.5%  pme mesh/force 0.801
           Step           Time
          14000       28.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70545e+03    1.84985e+04    1.23565e+04    1.06312e+03   -2.83193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.78142e+03    1.21549e+05    2.61190e+05   -1.64096e+04   -2.04247e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.52087e+03    2.17991e+03   -1.62286e+06    3.28809e+05   -1.29405e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29178e+06    3.12365e+02   -2.15221e+02   -7.33084e+01    3.99701e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 14499  vol min/aver 0.591! load imb.: force 22.0%  pme mesh/force 0.925
           Step           Time
          14500       29.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34680e+03    1.90645e+04    1.25399e+04    1.17086e+03   -2.91221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69600e+03    1.21968e+05    2.60765e+05   -1.64139e+04   -2.04176e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.50685e+03    2.14824e+03   -1.62188e+06    3.28510e+05   -1.29337e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29168e+06    3.12081e+02   -2.15334e+02   -1.77472e+01    4.18024e-06


DD  load balancing is limited by minimum cell size in dimension Y Z
DD  step 14999  vol min/aver 0.629! load imb.: force  9.7%  pme mesh/force 0.783
           Step           Time
          15000       30.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59666e+03    1.83734e+04    1.25112e+04    1.10721e+03   -2.80628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.83235e+03    1.21595e+05    2.60321e+05   -1.63656e+04   -2.03916e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.55705e+03    2.20085e+03   -1.62024e+06    3.27849e+05   -1.29239e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29168e+06    3.11453e+02   -2.14072e+02    1.48288e+01    4.26130e-06


DD  step 15499  vol min/aver 0.610  load imb.: force  7.9%  pme mesh/force 0.802
           Step           Time
          15500       31.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53155e+03    1.84080e+04    1.25754e+04    1.18002e+03   -2.86718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.79470e+03    1.21974e+05    2.62769e+05   -1.64406e+04   -2.04485e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.51661e+03    2.12117e+03   -1.62329e+06    3.27761e+05   -1.29553e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29160e+06    3.11369e+02   -2.16035e+02    9.00547e+01    4.20207e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 15999  vol min/aver 0.577! load imb.: force  7.9%  pme mesh/force 0.784
           Step           Time
          16000       32.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79841e+03    1.85152e+04    1.24053e+04    1.13852e+03   -2.89618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.78212e+03    1.21693e+05    2.57468e+05   -1.63823e+04   -2.03597e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.67244e+03    2.08635e+03   -1.61969e+06    3.29321e+05   -1.29037e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29153e+06    3.12851e+02   -2.14509e+02   -1.45462e+02    4.04475e-06


DD  step 16499  vol min/aver 0.570  load imb.: force  8.9%  pme mesh/force 0.794
           Step           Time
          16500       33.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53092e+03    1.87764e+04    1.25810e+04    1.15994e+03   -2.78037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.76696e+03    1.21623e+05    2.59892e+05   -1.63639e+04   -2.03793e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.75561e+03    2.10773e+03   -1.61888e+06    3.28750e+05   -1.29013e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29147e+06    3.12309e+02   -2.14027e+02   -4.11495e+01    4.28640e-06


DD  step 16999  vol min/aver 0.573  load imb.: force  8.0%  pme mesh/force 0.797
           Step           Time
          17000       34.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44051e+03    1.85654e+04    1.24061e+04    1.14247e+03   -2.74548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.80203e+03    1.21607e+05    2.61395e+05   -1.63811e+04   -2.04109e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.63043e+03    2.15125e+03   -1.62108e+06    3.27512e+05   -1.29357e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29143e+06    3.11132e+02   -2.14477e+02   -4.06029e+01    4.06085e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 17499  vol min/aver 0.581! load imb.: force  8.0%  pme mesh/force 0.799
           Step           Time
          17500       35.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62710e+03    1.87702e+04    1.24543e+04    1.06854e+03   -2.74794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.74697e+03    1.21613e+05    2.61279e+05   -1.63809e+04   -2.04162e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.68318e+03    2.15866e+03   -1.62135e+06    3.28431e+05   -1.29292e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29139e+06    3.12005e+02   -2.14471e+02   -5.57389e+01    4.28837e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 17999  vol min/aver 0.576! load imb.: force  6.3%  pme mesh/force 0.800
           Step           Time
          18000       36.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67471e+03    1.84119e+04    1.23653e+04    1.12955e+03   -2.81667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.72129e+03    1.21837e+05    2.60605e+05   -1.63838e+04   -2.03930e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.69662e+03    2.27612e+03   -1.61979e+06    3.27931e+05   -1.29185e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29133e+06    3.11531e+02   -2.14547e+02   -2.82774e+01    4.05826e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 18499  vol min/aver 0.595! load imb.: force  7.6%  pme mesh/force 0.782
           Step           Time
          18500       37.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75256e+03    1.84854e+04    1.25894e+04    1.08081e+03   -2.89357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.77749e+03    1.21271e+05    2.60975e+05   -1.63838e+04   -2.04050e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.55476e+03    2.25996e+03   -1.62103e+06    3.28725e+05   -1.29231e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29127e+06    3.12285e+02   -2.14547e+02   -8.29099e+01    4.21352e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 18999  vol min/aver 0.577! load imb.: force  8.0%  pme mesh/force 0.793
           Step           Time
          19000       38.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60376e+03    1.85039e+04    1.25420e+04    1.11279e+03   -2.76719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.75908e+03    1.21092e+05    2.60175e+05   -1.63636e+04   -2.03997e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.70466e+03    2.22924e+03   -1.62137e+06    3.27549e+05   -1.29383e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29125e+06    3.11168e+02   -2.14020e+02   -9.19098e+00    4.14115e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 19499  vol min/aver 0.583! load imb.: force  9.8%  pme mesh/force 0.780
           Step           Time
          19500       39.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56913e+03    1.84712e+04    1.22685e+04    1.09070e+03   -2.80257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.77789e+03    1.21786e+05    2.59588e+05   -1.63938e+04   -2.03849e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.79172e+03    2.15935e+03   -1.62018e+06    3.27788e+05   -1.29240e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29116e+06    3.11394e+02   -2.14809e+02   -1.21458e+02    4.14607e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 19999  vol min/aver 0.571! load imb.: force  9.8%  pme mesh/force 1.046
           Step           Time
          20000       40.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28416e+03    1.87040e+04    1.23253e+04    1.14543e+03   -2.83331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.77371e+03    1.21585e+05    2.61816e+05   -1.63742e+04   -2.04257e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.60833e+03    2.15430e+03   -1.62238e+06    3.28046e+05   -1.29433e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29110e+06    3.11640e+02   -2.14295e+02    2.26384e+01    4.32416e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 20499  vol min/aver 0.602! load imb.: force  8.7%  pme mesh/force 0.800
           Step           Time
          20500       41.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68323e+03    1.84827e+04    1.24673e+04    1.08939e+03   -2.74557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.88305e+03    1.21337e+05    2.59895e+05   -1.64046e+04   -2.04018e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.80100e+03    2.16111e+03   -1.62153e+06    3.27143e+05   -1.29439e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29103e+06    3.10782e+02   -2.15091e+02   -5.24007e+01    4.08849e-06


DD  load balancing is limited by minimum cell size in dimension Y Z
DD  step 20999  vol min/aver 0.583! load imb.: force  7.8%  pme mesh/force 0.808
           Step           Time
          21000       42.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87080e+03    1.83287e+04    1.24968e+04    1.21131e+03   -2.89372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.78761e+03    1.21821e+05    2.59132e+05   -1.63268e+04   -2.04006e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.94829e+03    2.15423e+03   -1.62153e+06    3.28756e+05   -1.29277e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29099e+06    3.12315e+02   -2.13058e+02   -1.98951e+02    4.16225e-06


DD  load balancing is limited by minimum cell size in dimension Y Z
DD  step 21499  vol min/aver 0.583! load imb.: force  8.6%  pme mesh/force 0.805
           Step           Time
          21500       43.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57522e+03    1.85923e+04    1.26268e+04    1.04110e+03   -2.80724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.75424e+03    1.21786e+05    2.62110e+05   -1.64288e+04   -2.04269e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.64149e+03    2.13161e+03   -1.62166e+06    3.29470e+05   -1.29219e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29097e+06    3.12993e+02   -2.15727e+02    1.19504e+02    4.14794e-06


DD  step 21999  vol min/aver 0.610  load imb.: force  7.9%  pme mesh/force 0.793
           Step           Time
          22000       44.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62346e+03    1.86264e+04    1.26189e+04    1.10231e+03   -2.92837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.72833e+03    1.21485e+05    2.59774e+05   -1.63972e+04   -2.03923e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.64554e+03    2.22259e+03   -1.62073e+06    3.29100e+05   -1.29163e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29088e+06    3.12641e+02   -2.14898e+02   -1.14274e+02    4.23046e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 22499  vol min/aver 0.603! load imb.: force  6.9%  pme mesh/force 0.801
           Step           Time
          22500       45.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50229e+03    1.86439e+04    1.26269e+04    1.15187e+03   -2.90826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.74378e+03    1.21544e+05    2.59327e+05   -1.63725e+04   -2.03822e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.67556e+03    2.27755e+03   -1.62001e+06    3.29253e+05   -1.29076e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29083e+06    3.12786e+02   -2.14251e+02   -2.49154e+02    4.20826e-06


DD  step 22999  vol min/aver 0.579  load imb.: force  7.4%  pme mesh/force 0.798
           Step           Time
          23000       46.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37770e+03    1.87445e+04    1.25395e+04    1.10066e+03   -2.83874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.86657e+03    1.21844e+05    2.60284e+05   -1.63490e+04   -2.03863e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.67738e+03    2.23767e+03   -1.61915e+06    3.28607e+05   -1.29054e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29077e+06    3.12173e+02   -2.13639e+02    6.94603e+01    4.09325e-06


DD  step 23499  vol min/aver 0.575  load imb.: force  8.3%  pme mesh/force 0.816
           Step           Time
          23500       47.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49002e+03    1.87753e+04    1.24742e+04    1.15910e+03   -2.75694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.87489e+03    1.21603e+05    2.63216e+05   -1.64099e+04   -2.04320e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.66294e+03    2.22215e+03   -1.62089e+06    3.28600e+05   -1.29229e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29070e+06    3.12166e+02   -2.15231e+02    2.16983e+02    4.32603e-06


DD  load balancing is limited by minimum cell size in dimension Y Z
DD  step 23999  vol min/aver 0.584! load imb.: force  8.1%  pme mesh/force 0.822
           Step           Time
          24000       48.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53706e+03    1.90374e+04    1.25615e+04    1.17768e+03   -2.85971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.81517e+03    1.21426e+05    2.60013e+05   -1.63852e+04   -2.03819e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.80646e+03    2.15542e+03   -1.61890e+06    3.27492e+05   -1.29141e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29061e+06    3.11113e+02   -2.14585e+02   -7.91296e+01    4.16587e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 24499  vol min/aver 0.575! load imb.: force  8.6%  pme mesh/force 0.785
           Step           Time
          24500       49.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54729e+03    1.86849e+04    1.25358e+04    1.09808e+03   -2.79413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.74080e+03    1.21737e+05    2.61601e+05   -1.63928e+04   -2.04093e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.57686e+03    2.06999e+03   -1.62052e+06    3.27019e+05   -1.29350e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29059e+06    3.10665e+02   -2.14781e+02    4.64060e+01    4.07642e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 24999  vol min/aver 0.578! load imb.: force  8.3%  pme mesh/force 0.786
           Step           Time
          25000       50.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34751e+03    1.87293e+04    1.24381e+04    1.17388e+03   -2.82350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.93332e+03    1.21804e+05    2.59770e+05   -1.63871e+04   -2.03939e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.83390e+03    2.27184e+03   -1.62030e+06    3.28934e+05   -1.29136e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29057e+06    3.12484e+02   -2.14633e+02    2.07990e+01    4.26127e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 25499  vol min/aver 0.606! load imb.: force  8.1%  pme mesh/force 0.787
           Step           Time
          25500       51.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54175e+03    1.86758e+04    1.25401e+04    1.13635e+03   -2.85542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.84492e+03    1.21559e+05    2.59786e+05   -1.63370e+04   -2.03742e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.65815e+03    2.16198e+03   -1.61871e+06    3.28222e+05   -1.29049e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29050e+06    3.11807e+02   -2.13325e+02   -2.19955e+01    4.02194e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 25999  vol min/aver 0.576! load imb.: force  8.5%  pme mesh/force 0.802
           Step           Time
          26000       52.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31601e+03    1.87630e+04    1.25223e+04    1.06609e+03   -2.81318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.81668e+03    1.21729e+05    2.60516e+05   -1.63515e+04   -2.03736e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.76273e+03    2.18469e+03   -1.61785e+06    3.26799e+05   -1.29105e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29045e+06    3.10455e+02   -2.13704e+02    7.56181e+01    4.11113e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 26499  vol min/aver 0.593! load imb.: force  7.8%  pme mesh/force 0.762
           Step           Time
          26500       53.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33997e+03    1.87549e+04    1.24653e+04    1.15139e+03   -2.76356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.78623e+03    1.21502e+05    2.59785e+05   -1.64039e+04   -2.03860e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.77632e+03    2.22608e+03   -1.61998e+06    3.29123e+05   -1.29086e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29040e+06    3.12663e+02   -2.15073e+02    1.24489e+01    4.18575e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 26999  vol min/aver 0.601! load imb.: force  8.6%  pme mesh/force 0.769
           Step           Time
          27000       54.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39878e+03    1.84222e+04    1.25684e+04    1.10638e+03   -2.84601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.82289e+03    1.21614e+05    2.59356e+05   -1.64172e+04   -2.03910e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.70398e+03    2.20417e+03   -1.62116e+06    3.28224e+05   -1.29294e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29031e+06    3.11809e+02   -2.15421e+02   -5.92328e+01    3.98425e-06


DD  step 27499  vol min/aver 0.604  load imb.: force  8.2%  pme mesh/force 0.803
           Step           Time
          27500       55.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54708e+03    1.86713e+04    1.25262e+04    1.01541e+03   -2.77185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.73299e+03    1.21726e+05    2.60082e+05   -1.64235e+04   -2.03803e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.69925e+03    2.19342e+03   -1.61903e+06    3.28163e+05   -1.29086e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29028e+06    3.11752e+02   -2.15587e+02    6.16393e+00    4.12830e-06


DD  step 27999  vol min/aver 0.559  load imb.: force  8.2%  pme mesh/force 0.810
           Step           Time
          28000       56.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50627e+03    1.88602e+04    1.25887e+04    1.09544e+03   -2.72951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.85457e+03    1.21643e+05    2.59487e+05   -1.63680e+04   -2.03700e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.68400e+03    2.24075e+03   -1.61814e+06    3.27359e+05   -1.29078e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29016e+06    3.10987e+02   -2.14134e+02    2.08266e+01    4.08653e-06


DD  step 28499  vol min/aver 0.600  load imb.: force  6.9%  pme mesh/force 0.773
           Step           Time
          28500       57.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61350e+03    1.86161e+04    1.24372e+04    1.14062e+03   -2.89810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.81989e+03    1.21789e+05    2.59042e+05   -1.64029e+04   -2.03879e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.52221e+03    2.21860e+03   -1.62089e+06    3.27848e+05   -1.29304e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29014e+06    3.11452e+02   -2.15046e+02   -5.19619e+01    4.00151e-06


DD  step 28999  vol min/aver 0.604  load imb.: force  8.3%  pme mesh/force 0.782
           Step           Time
          29000       58.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44964e+03    1.84197e+04    1.25425e+04    1.09997e+03   -2.77755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.83297e+03    1.21711e+05    2.58563e+05   -1.63666e+04   -2.03837e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.58800e+03    2.10608e+03   -1.62120e+06    3.28890e+05   -1.29231e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29013e+06    3.12442e+02   -2.14098e+02   -1.23044e+02    4.22809e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 29499  vol min/aver 0.583! load imb.: force 13.9%  pme mesh/force 0.786
           Step           Time
          29500       59.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58264e+03    1.88565e+04    1.24920e+04    1.15954e+03   -2.89656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.88096e+03    1.21199e+05    2.62246e+05   -1.64202e+04   -2.04096e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.58607e+03    2.14212e+03   -1.62013e+06    3.27640e+05   -1.29249e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29005e+06    3.11254e+02   -2.15502e+02    7.16643e+01    4.20977e-06


DD  step 29999  vol min/aver 0.610  load imb.: force  8.1%  pme mesh/force 0.803
           Step           Time
          30000       60.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41328e+03    1.86844e+04    1.25723e+04    1.10354e+03   -2.79620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.76067e+03    1.21493e+05    2.61575e+05   -1.63932e+04   -2.04070e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.68742e+03    2.18640e+03   -1.62041e+06    3.28243e+05   -1.29217e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28998e+06    3.11827e+02   -2.14793e+02    1.29414e+02    4.06253e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 30499  vol min/aver 0.590! load imb.: force  7.5%  pme mesh/force 0.792
           Step           Time
          30500       61.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72973e+03    1.88453e+04    1.24036e+04    1.11197e+03   -2.83282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.76860e+03    1.21109e+05    2.60871e+05   -1.63494e+04   -2.03770e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.65927e+03    2.27390e+03   -1.61811e+06    3.29354e+05   -1.28875e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28992e+06    3.12882e+02   -2.13649e+02    5.48270e+01    4.25657e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 30999  vol min/aver 0.595! load imb.: force  7.3%  pme mesh/force 0.800
           Step           Time
          31000       62.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80808e+03    1.85845e+04    1.23669e+04    1.17763e+03   -2.89228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70893e+03    1.21711e+05    2.60008e+05   -1.63607e+04   -2.03802e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.62184e+03    2.10470e+03   -1.61918e+06    3.29614e+05   -1.28957e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28985e+06    3.13130e+02   -2.13944e+02   -1.04720e+02    4.20950e-06


DD  step 31499  vol min/aver 0.584  load imb.: force  7.0%  pme mesh/force 0.794
           Step           Time
          31500       63.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49649e+03    1.84801e+04    1.25379e+04    1.25752e+03   -2.91325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69757e+03    1.21933e+05    2.59432e+05   -1.63875e+04   -2.03803e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.61380e+03    2.22897e+03   -1.61965e+06    3.28803e+05   -1.29085e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28981e+06    3.12359e+02   -2.14644e+02   -1.08657e+02    4.19114e-06


DD  step 31999  vol min/aver 0.585  load imb.: force  8.3%  pme mesh/force 0.781
           Step           Time
          32000       64.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58107e+03    1.85857e+04    1.23971e+04    1.12975e+03   -2.74063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.88192e+03    1.21715e+05    2.62569e+05   -1.64361e+04   -2.04289e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.70648e+03    2.13039e+03   -1.62138e+06    3.28022e+05   -1.29335e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28974e+06    3.11617e+02   -2.15917e+02    1.16018e+02    4.05035e-06


DD  step 32499  vol min/aver 0.587  load imb.: force  8.0%  pme mesh/force 0.788
           Step           Time
          32500       65.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62376e+03    1.86131e+04    1.23895e+04    1.18480e+03   -2.89835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.86347e+03    1.21237e+05    2.58441e+05   -1.64099e+04   -2.03584e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.60548e+03    2.15412e+03   -1.61904e+06    3.27038e+05   -1.29200e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28969e+06    3.10682e+02   -2.15231e+02   -9.77405e+01    4.06790e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 32999  vol min/aver 0.583! load imb.: force  8.2%  pme mesh/force 0.795
           Step           Time
          33000       66.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57220e+03    1.84012e+04    1.25265e+04    1.17971e+03   -2.83812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.73379e+03    1.21575e+05    2.58809e+05   -1.63719e+04   -2.03721e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.64836e+03    2.17308e+03   -1.61981e+06    3.28328e+05   -1.29148e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28964e+06    3.11908e+02   -2.14236e+02   -7.54758e+01    4.29894e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 33499  vol min/aver 0.583! load imb.: force  8.7%  pme mesh/force 0.781
           Step           Time
          33500       67.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59524e+03    1.88079e+04    1.24872e+04    1.07779e+03   -2.85266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.72632e+03    1.21606e+05    2.61106e+05   -1.64038e+04   -2.03822e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.69860e+03    2.27680e+03   -1.61810e+06    3.27909e+05   -1.29019e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28955e+06    3.11510e+02   -2.15070e+02    2.72822e+01    4.15120e-06


DD  step 33999  vol min/aver 0.574  load imb.: force 18.3%  pme mesh/force 1.300
           Step           Time
          34000       68.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57347e+03    1.87604e+04    1.23676e+04    1.10343e+03   -2.85047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.87180e+03    1.21376e+05    2.58043e+05   -1.63479e+04   -2.03688e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.68502e+03    2.13635e+03   -1.62016e+06    3.28413e+05   -1.29175e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28951e+06    3.11989e+02   -2.13608e+02   -1.13906e+02    4.09713e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 34499  vol min/aver 0.584! load imb.: force 15.3%  pme mesh/force 0.751
           Step           Time
          34500       69.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58148e+03    1.87324e+04    1.24895e+04    1.11317e+03   -2.87214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.75868e+03    1.21676e+05    2.60522e+05   -1.63420e+04   -2.03824e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.73142e+03    2.22682e+03   -1.61862e+06    3.27536e+05   -1.29108e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28943e+06    3.11156e+02   -2.13456e+02   -3.27374e+01    4.16789e-06


DD  step 34999  vol min/aver 0.568  load imb.: force  8.9%  pme mesh/force 0.797
           Step           Time
          35000       70.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55631e+03    1.84770e+04    1.24871e+04    1.13730e+03   -2.89121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.89444e+03    1.21927e+05    2.59867e+05   -1.63628e+04   -2.03922e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.77471e+03    2.27665e+03   -1.62007e+06    3.28730e+05   -1.29134e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28938e+06    3.12290e+02   -2.13998e+02    2.90771e-01    4.13343e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 35499  vol min/aver 0.600! load imb.: force  9.3%  pme mesh/force 1.025
           Step           Time
          35500       71.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46546e+03    1.86191e+04    1.25284e+04    1.13077e+03   -2.81670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.83763e+03    1.21742e+05    2.60952e+05   -1.63994e+04   -2.04031e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.53181e+03    2.12779e+03   -1.62059e+06    3.29257e+05   -1.29133e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28936e+06    3.12790e+02   -2.14954e+02    4.89330e+01    4.27050e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 35999  vol min/aver 0.567! load imb.: force  7.7%  pme mesh/force 0.787
           Step           Time
          36000       72.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58007e+03    1.86936e+04    1.25252e+04    1.15266e+03   -2.76881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.84484e+03    1.21881e+05    2.61525e+05   -1.63973e+04   -2.03893e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.70353e+03    2.24253e+03   -1.61794e+06    3.28907e+05   -1.28904e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28927e+06    3.12458e+02   -2.14901e+02    1.34592e+02    4.28483e-06


DD  load balancing is limited by minimum cell size in dimension Y Z
DD  step 36499  vol min/aver 0.590! load imb.: force  7.8%  pme mesh/force 0.790
           Step           Time
          36500       73.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64132e+03    1.88094e+04    1.24385e+04    1.17460e+03   -2.83916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.89436e+03    1.21560e+05    2.57811e+05   -1.63845e+04   -2.03511e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.50394e+03    2.18247e+03   -1.61831e+06    3.27785e+05   -1.29053e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28922e+06    3.11392e+02   -2.14565e+02   -1.73740e+02    4.17517e-06


DD  step 36999  vol min/aver 0.583  load imb.: force 29.3%  pme mesh/force 0.776
           Step           Time
          37000       74.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51969e+03    1.85291e+04    1.24720e+04    1.15540e+03   -2.84739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.90843e+03    1.21510e+05    2.62384e+05   -1.63717e+04   -2.04132e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.73009e+03    2.11852e+03   -1.62021e+06    3.27899e+05   -1.29231e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28918e+06    3.11500e+02   -2.14231e+02    8.32644e+01    4.17266e-06


DD  step 37499  vol min/aver 0.578  load imb.: force  9.6%  pme mesh/force 0.839
           Step           Time
          37500       75.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44549e+03    1.87302e+04    1.23504e+04    1.15128e+03   -2.80050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.80013e+03    1.21573e+05    2.62858e+05   -1.63760e+04   -2.04246e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.71846e+03    2.20773e+03   -1.62080e+06    3.30509e+05   -1.29029e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28916e+06    3.13980e+02   -2.14342e+02    4.94980e+01    4.13994e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 37999  vol min/aver 0.566! load imb.: force 10.0%  pme mesh/force 0.868
           Step           Time
          38000       76.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86197e+03    1.86377e+04    1.24163e+04    1.14711e+03   -2.81013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.81782e+03    1.21456e+05    2.60921e+05   -1.63537e+04   -2.03941e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.53136e+03    2.03142e+03   -1.61976e+06    3.28715e+05   -1.29104e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28907e+06    3.12275e+02   -2.13760e+02    1.88122e+01    4.16545e-06


DD  step 38499  vol min/aver 0.592  load imb.: force  7.1%  pme mesh/force 0.800
           Step           Time
          38500       77.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54275e+03    1.82770e+04    1.25133e+04    1.08604e+03   -2.82419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.79329e+03    1.22038e+05    2.58789e+05   -1.63860e+04   -2.03945e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.57570e+03    2.09400e+03   -1.62195e+06    3.28825e+05   -1.29313e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28903e+06    3.12380e+02   -2.14605e+02   -2.21857e+02    4.12505e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 38999  vol min/aver 0.573! load imb.: force  8.1%  pme mesh/force 0.781
           Step           Time
          39000       78.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40303e+03    1.91206e+04    1.25901e+04    1.09479e+03   -2.82859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.89672e+03    1.21758e+05    2.59429e+05   -1.63828e+04   -2.03693e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.81778e+03    2.11220e+03   -1.61792e+06    3.29822e+05   -1.28810e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28893e+06    3.13328e+02   -2.14520e+02    1.08584e+01    4.10368e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 39499  vol min/aver 0.577! load imb.: force  7.7%  pme mesh/force 0.791
           Step           Time
          39500       79.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53434e+03    1.85495e+04    1.24030e+04    1.06198e+03   -2.82005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.82615e+03    1.21530e+05    2.63076e+05   -1.63592e+04   -2.04170e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.50549e+03    2.12114e+03   -1.62027e+06    3.25630e+05   -1.29464e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28886e+06    3.09345e+02   -2.13905e+02    6.96927e+01    4.03198e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 39999  vol min/aver 0.571! load imb.: force  9.4%  pme mesh/force 0.800
           Step           Time
          40000       80.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77673e+03    1.85999e+04    1.24846e+04    1.11049e+03   -2.81785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.78469e+03    1.21449e+05    2.60057e+05   -1.63785e+04   -2.03864e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.65201e+03    2.10697e+03   -1.61981e+06    3.28803e+05   -1.29101e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28885e+06    3.12359e+02   -2.14408e+02    1.99290e+00    4.12711e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 40499  vol min/aver 0.573! load imb.: force  8.2%  pme mesh/force 0.788
           Step           Time
          40500       81.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59782e+03    1.86554e+04    1.26279e+04    1.07870e+03   -2.86154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.81275e+03    1.21827e+05    2.60319e+05   -1.64039e+04   -2.04068e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.83666e+03    2.12579e+03   -1.62107e+06    3.27948e+05   -1.29312e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28882e+06    3.11547e+02   -2.15073e+02   -9.08580e+01    4.12551e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 40999  vol min/aver 0.575! load imb.: force  7.3%  pme mesh/force 0.798
           Step           Time
          41000       82.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36130e+03    1.84884e+04    1.24240e+04    1.14079e+03   -2.74005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.75957e+03    1.21664e+05    2.62663e+05   -1.63709e+04   -2.04163e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.62920e+03    2.19021e+03   -1.62042e+06    3.25438e+05   -1.29498e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28871e+06    3.09163e+02   -2.14210e+02    1.24164e+02    4.03097e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 41499  vol min/aver 0.580! load imb.: force  8.0%  pme mesh/force 0.784
           Step           Time
          41500       83.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45272e+03    1.84999e+04    1.25398e+04    1.10325e+03   -2.84973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.83978e+03    1.21390e+05    2.62498e+05   -1.64142e+04   -2.04267e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.73625e+03    2.27342e+03   -1.62160e+06    3.28561e+05   -1.29304e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28870e+06    3.12130e+02   -2.15343e+02    3.53851e-02    4.15179e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 41999  vol min/aver 0.562! load imb.: force 19.4%  pme mesh/force 0.913
           Step           Time
          42000       84.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44324e+03    1.88400e+04    1.25199e+04    1.08721e+03   -2.75510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.80562e+03    1.21075e+05    2.62317e+05   -1.64072e+04   -2.04175e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.84412e+03    2.31549e+03   -1.62066e+06    3.28539e+05   -1.29212e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28862e+06    3.12108e+02   -2.15159e+02    8.38896e+00    4.09316e-06


DD  load balancing is limited by minimum cell size in dimension Y Z
DD  step 42499  vol min/aver 0.579! load imb.: force  9.0%  pme mesh/force 0.801
           Step           Time
          42500       85.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68227e+03    1.89057e+04    1.24572e+04    1.13371e+03   -2.84097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.80314e+03    1.21142e+05    2.60222e+05   -1.63562e+04   -2.03710e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.66366e+03    2.20090e+03   -1.61808e+06    3.29996e+05   -1.28809e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28861e+06    3.13492e+02   -2.13825e+02   -6.55818e+00    4.06807e-06


DD  step 42999  vol min/aver 0.584  load imb.: force  8.5%  pme mesh/force 0.801
           Step           Time
          43000       86.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54078e+03    1.79975e+04    1.26094e+04    1.15203e+03   -2.75373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.79064e+03    1.21736e+05    2.61817e+05   -1.63543e+04   -2.04092e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.79492e+03    2.06523e+03   -1.62052e+06    3.28504e+05   -1.29202e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28856e+06    3.12075e+02   -2.13777e+02   -5.17831e+01    4.17915e-06


DD  step 43499  vol min/aver 0.583  load imb.: force  7.2%  pme mesh/force 0.790
           Step           Time
          43500       87.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68930e+03    1.88939e+04    1.24102e+04    1.09379e+03   -2.87710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.74866e+03    1.21526e+05    2.59254e+05   -1.63491e+04   -2.03707e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.66051e+03    2.23362e+03   -1.61879e+06    3.27239e+05   -1.29155e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28844e+06    3.10873e+02   -2.13640e+02   -7.00156e+01    4.19327e-06


DD  step 43999  vol min/aver 0.594  load imb.: force  8.2%  pme mesh/force 0.798
           Step           Time
          44000       88.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80761e+03    1.88939e+04    1.23589e+04    1.09358e+03   -2.73968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.81008e+03    1.21444e+05    2.61938e+05   -1.63869e+04   -2.04088e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.62846e+03    2.23734e+03   -1.61979e+06    3.29488e+05   -1.29031e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28838e+06    3.13009e+02   -2.14627e+02    1.26204e+02    4.10950e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 44499  vol min/aver 0.562! load imb.: force 10.3%  pme mesh/force 0.800
           Step           Time
          44500       89.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60474e+03    1.84712e+04    1.23998e+04    1.13771e+03   -2.83133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69221e+03    1.21694e+05    2.62719e+05   -1.63468e+04   -2.04035e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.65703e+03    2.19134e+03   -1.61897e+06    3.29151e+05   -1.28981e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28838e+06    3.12690e+02   -2.13579e+02    5.42743e+01    4.05401e-06


DD  step 44999  vol min/aver 0.577  load imb.: force  7.8%  pme mesh/force 0.814
           Step           Time
          45000       90.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54142e+03    1.84501e+04    1.25375e+04    1.10212e+03   -2.84288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.75828e+03    1.21833e+05    2.61698e+05   -1.64063e+04   -2.04054e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.56402e+03    2.11360e+03   -1.62019e+06    3.28458e+05   -1.29173e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28829e+06    3.12032e+02   -2.15136e+02   -1.20857e+00    4.31145e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 45499  vol min/aver 0.584! load imb.: force  8.2%  pme mesh/force 0.794
           Step           Time
          45500       91.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45248e+03    1.86991e+04    1.25300e+04    1.11548e+03   -2.80066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63937e+03    1.21804e+05    2.61044e+05   -1.63858e+04   -2.04200e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.74464e+03    2.15492e+03   -1.62200e+06    3.30023e+05   -1.29198e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28826e+06    3.13518e+02   -2.14600e+02   -5.46770e+01    4.09551e-06


DD  load balancing is limited by minimum cell size in dimension Y Z
DD  step 45999  vol min/aver 0.596! load imb.: force  7.1%  pme mesh/force 0.793
           Step           Time
          46000       92.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54163e+03    1.83327e+04    1.24037e+04    1.14518e+03   -2.75504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.84024e+03    1.21453e+05    2.63100e+05   -1.64188e+04   -2.04295e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.66120e+03    2.20580e+03   -1.62144e+06    3.27897e+05   -1.29354e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28818e+06    3.11498e+02   -2.15465e+02    1.42486e+02    4.18918e-06


DD  step 46499  vol min/aver 0.622  load imb.: force  8.7%  pme mesh/force 0.828
           Step           Time
          46500       93.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65201e+03    1.83988e+04    1.26277e+04    1.11401e+03   -2.82904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.82823e+03    1.21551e+05    2.58429e+05   -1.63610e+04   -2.03534e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.72536e+03    2.12446e+03   -1.61808e+06    3.27316e+05   -1.29077e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28813e+06    3.10946e+02   -2.13950e+02   -7.98866e+01    4.16543e-06


DD  step 46999  vol min/aver 0.596  load imb.: force  7.9%  pme mesh/force 0.784
           Step           Time
          47000       94.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46689e+03    1.84891e+04    1.25375e+04    1.13653e+03   -2.85891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.87045e+03    1.21491e+05    2.59561e+05   -1.63840e+04   -2.03716e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.72058e+03    2.04451e+03   -1.61909e+06    3.26852e+05   -1.29224e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28806e+06    3.10506e+02   -2.14552e+02    2.58895e+01    4.25282e-06


DD  load balancing is limited by minimum cell size in dimension Y Z
DD  step 47499  vol min/aver 0.586! load imb.: force  8.8%  pme mesh/force 0.796
           Step           Time
          47500       95.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58115e+03    1.84655e+04    1.26708e+04    1.14875e+03   -2.88400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.84063e+03    1.21443e+05    2.60698e+05   -1.63994e+04   -2.03955e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.68232e+03    2.13134e+03   -1.62018e+06    3.27604e+05   -1.29257e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28800e+06    3.11220e+02   -2.14954e+02    1.02530e+02    4.11382e-06


DD  step 47999  vol min/aver 0.574  load imb.: force  7.7%  pme mesh/force 0.784
           Step           Time
          48000       96.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29073e+03    1.85373e+04    1.23989e+04    1.18809e+03   -2.93360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.78042e+03    1.21593e+05    2.59981e+05   -1.63786e+04   -2.04014e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.69464e+03    2.19481e+03   -1.62180e+06    3.28192e+05   -1.29361e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28795e+06    3.11778e+02   -2.14411e+02   -6.79408e+01    4.25112e-06


DD  step 48499  vol min/aver 0.576  load imb.: force  8.2%  pme mesh/force 0.807
           Step           Time
          48500       97.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54491e+03    1.86154e+04    1.25467e+04    1.14033e+03   -2.79282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.82163e+03    1.21550e+05    2.61432e+05   -1.63975e+04   -2.03992e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.61964e+03    2.30115e+03   -1.61954e+06    3.28710e+05   -1.29083e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28788e+06    3.12271e+02   -2.14906e+02    1.05076e+02    4.07355e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 48999  vol min/aver 0.572! load imb.: force  7.7%  pme mesh/force 0.801
           Step           Time
          49000       98.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66772e+03    1.83983e+04    1.24318e+04    1.10607e+03   -2.81073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64474e+03    1.21295e+05    2.60239e+05   -1.63854e+04   -2.03887e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.66712e+03    2.26408e+03   -1.62035e+06    3.25536e+05   -1.29481e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28780e+06    3.09256e+02   -2.14590e+02   -9.13109e+01    4.14139e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 49499  vol min/aver 0.571! load imb.: force  7.6%  pme mesh/force 0.805
           Step           Time
          49500       99.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45259e+03    1.86170e+04    1.25134e+04    9.74603e+02   -2.83328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.88332e+03    1.21604e+05    2.59317e+05   -1.63592e+04   -2.03726e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.65329e+03    2.11528e+03   -1.61932e+06    3.28041e+05   -1.29128e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28776e+06    3.11636e+02   -2.13905e+02   -1.19140e+01    4.13312e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 49999  vol min/aver 0.574! load imb.: force 10.2%  pme mesh/force 0.813
           Step           Time
          50000      100.00000

Writing checkpoint, step 50000 at Wed Sep 13 09:47:54 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53420e+03    1.90231e+04    1.26211e+04    1.16985e+03   -2.81016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67364e+03    1.21204e+05    2.60156e+05   -1.63631e+04   -2.03787e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.70862e+03    2.26622e+03   -1.61869e+06    3.30978e+05   -1.28771e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.28773e+06    3.14425e+02   -2.14006e+02   -1.27366e+01    4.16602e-06

	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 50001 steps using 501 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55821e+03    1.86429e+04    1.24881e+04    1.13197e+03   -2.83467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.79971e+03    1.21568e+05    2.60523e+05   -1.63847e+04   -2.03940e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.64458e+03    2.16226e+03   -1.62010e+06    3.28377e+05   -1.29172e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.29054e+06    3.11955e+02   -2.14571e+02   -6.72789e+00    0.00000e+00

          Box-X          Box-Y          Box-Z
    1.21540e+01    1.21540e+01    8.59420e+00

   Total Virial (kJ/mol)
    1.09696e+05    2.80308e+02    6.83508e+02
    2.72296e+02    1.10004e+05    1.27434e+02
    6.80898e+02    1.26113e+02    1.09455e+05

   Pressure (bar)
   -6.92613e+00   -8.93208e+00   -1.78192e+01
   -8.72223e+00   -1.39714e+01   -3.92204e+00
   -1.77510e+01   -3.88782e+00    7.13869e-01

      T-Protein  T-non-Protein
    3.11987e+02    3.11952e+02


       P P   -   P M E   L O A D   B A L A N C I N G

 PP/PME load balancing changed the cut-off and PME settings:
           particle-particle                    PME
            rcoulomb  rlist            grid      spacing   1/beta
   initial  1.000 nm  1.001 nm      80  80  80   0.152 nm  0.320 nm
   final    1.054 nm  1.055 nm      72  72  72   0.169 nm  0.337 nm
 cost-ratio           1.17             0.73
 (note that these numbers concern only part of the total PP and PME load)


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check           62222.074612      559998.672     0.3
 NxN QSTab Elec. + LJ [F]           2160241.259536    88569891.641    53.0
 NxN QSTab Elec. + LJ [V&F]           21864.285312     1289992.833     0.8
 NxN LJ [F]                             394.232288       13009.666     0.0
 NxN LJ [V&F]                             4.008128         172.350     0.0
 NxN QSTab Elec. [F]                1917523.295392    65195792.043    39.0
 NxN QSTab Elec. [V&F]                19407.732304      795717.024     0.5
 1,4 nonbonded interactions            1079.321586       97138.943     0.1
 Calc Weights                         18681.373620      672529.450     0.4
 Spread Q Bspline                    398535.970560      797071.941     0.5
 Gather F Bspline                    398535.970560     2391215.823     1.4
 3D-FFT                              689746.015072     5517968.121     3.3
 Solve PME                             2070.940672      132540.203     0.1
 Reset In Box                           124.540000         373.620     0.0
 CG-CoM                                 124.664540         373.994     0.0
 Bonds                                  211.154223       12458.099     0.0
 Propers                                918.468369      210329.257     0.1
 Impropers                               67.701354       14081.882     0.0
 Pos. Restr.                            206.454129       10322.706     0.0
 Virial                                 666.933360       12004.800     0.0
 Stop-CM                                 62.394540         623.945     0.0
 Calc-Ekin                             1245.649080       33632.525     0.0
 Lincs                                  202.404048       12144.243     0.0
 Lincs-Mat                             1039.220784        4156.883     0.0
 Constraint-V                          6222.974457       49783.796     0.0
 Constraint-Vir                         602.165409       14451.970     0.0
 Settle                                1939.388787      626422.578     0.4
 CMAP                                    26.900538       45730.915     0.0
 Urey-Bradley                           746.914938      136685.434     0.1
-----------------------------------------------------------------------------
 Total                                               167216615.356   100.0
-----------------------------------------------------------------------------


    D O M A I N   D E C O M P O S I T I O N   S T A T I S T I C S

 av. #atoms communicated per step for force:  2 x 393689.2


Dynamic load balancing report:
 DLB was turned on during the run due to measured imbalance.
 Average load imbalance: 9.8%.
 The balanceable part of the MD step is 77%, load imbalance is computed from this.
 Part of the total run time spent waiting due to load imbalance: 7.6%.
 Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 %
 Average PME mesh/force load: 0.812
 Part of the total run time spent waiting due to PP/PME imbalance: 2.3 %

NOTE: 7.6 % of the available CPU time was lost due to load imbalance
      in the domain decomposition.
      You can consider manually changing the decomposition (option -dd);
      e.g. by using fewer domains along the box dimension in which there is
      considerable inhomogeneity in the simulated system.

     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 196 MPI ranks doing PP, and
on 32 MPI ranks doing PME

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Domain decomp.       196    1       1000       5.334       2556.337   3.9
 DD comm. load        196    1        947       0.027         13.070   0.0
 DD comm. bounds      196    1        901       0.084         40.060   0.1
 Send X to PME        196    1      50001       2.317       1110.615   1.7
 Neighbor search      196    1       1001       3.006       1440.894   2.2
 Comm. coord.         196    1      49000       6.736       3228.522   5.0
 Force                196    1      50001      75.395      36136.060  55.6
 Wait + Comm. F       196    1      50001      12.105       5801.782   8.9
 PME mesh *            32    1      50001      72.087       5640.868   8.7
 PME wait for PP *                             44.566       3487.334   5.4
 Wait + Recv. PME F   196    1      50001       0.632        302.686   0.5
 NB X/F buffer ops.   196    1     148001       1.283        615.075   0.9
 Write traj.          196    1        101       0.637        305.534   0.5
 Update               196    1      50001       0.299        143.142   0.2
 Constraints          196    1      50001       0.677        324.554   0.5
 Comm. energies       196    1       5001       7.721       3700.631   5.7
 Rest                                           0.414        198.468   0.3
-----------------------------------------------------------------------------
 Total                                        116.668      65046.807 100.0
-----------------------------------------------------------------------------
(*) Note that with separate PME ranks, the walltime column actually sums to
    twice the total reported, but the cycle count total and % are correct.
-----------------------------------------------------------------------------
 Breakdown of PME mesh computation
-----------------------------------------------------------------------------
 PME redist. X/F       32    1     100002      18.196       1423.822   2.2
 PME spread            32    1      50001      16.469       1288.703   2.0
 PME gather            32    1      50001      17.924       1402.536   2.2
 PME 3D-FFT            32    1     100002      11.947        934.899   1.4
 PME 3D-FFT Comm.      32    1     200004       4.831        378.029   0.6
 PME solve Elec        32    1      50001       2.651        207.447   0.3
-----------------------------------------------------------------------------

NOTE: 6 % of the run time was spent communicating energies,
      you might want to use the -gcom option of mdrun

               Core t (s)   Wall t (s)        (%)
       Time:    26600.065      116.668    22799.9
                 (ns/day)    (hour/ns)
Performance:       74.058        0.324
Finished mdrun on rank 0 Wed Sep 13 09:47:55 2023

